3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid

C30H42NO14+ — CID 163120394

About 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid

3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid (PubChem CID 163120394) has the molecular formula C30H42NO14+ and a molecular weight of 640.66 g/mol. Its IUPAC name is 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid
• PubChem CID: 163120394
• Molecular Formula: C30H42NO14+
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.26
• IUPAC Name: 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid
• SMILES: C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2O)OC=C(C(=O)OC2CCCCC2)[C@@]1(O)/C=C/C1=CC(C(=O)O)=C[NH+](CCO)C1
• InChI: InChI=1S/C30H41NO14/c1-2-20-27(45-28-24(35)30(40,41)23(34)22(15-33)44-28)42-16-21(26(38)43-19-6-4-3-5-7-19)29(20,39)9-8-17-12-18(25(36)37)14-31(13-17)10-11-32/h2,8-9,12,14,16,19-20,22-24,27-28,32-35,39-41H,1,3-7,10-11,13,15H2,(H,36,37)/p+1/b9-8+/t20-,22+,23+,24-,27-,28-,29+/m0/s1
• InChIKey: BIBZSRFPYFHPRM-UFHSZYDVSA-O
• XLogP: -2.89
• TPSA: 237.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The IUPAC name of 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid (CID 163120394) is 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid.

What is the SMILES notation for 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The canonical SMILES for 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid is C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2O)OC=C(C(=O)OC2CCCCC2)[C@@]1(O)/C=C/C1=CC(C(=O)O)=C[NH+](CCO)C1.

What is the InChIKey of 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid?

The InChIKey is BIBZSRFPYFHPRM-UFHSZYDVSA-O. The full InChI is InChI=1S/C30H41NO14/c1-2-20-27(45-28-24(35)30(40,41)23(34)22(15-33)44-28)42-16-21(26(38)43-19-6-4-3-5-7-19)29(20,39)9-8-17-12-18(25(36)37)14-31(13-17)10-11-32/h2,8-9,12,14,16,19-20,22-24,27-28,32-35,39-41H,1,3-7,10-11,13,15H2,(H,36,37)/p+1/b9-8+/t20-,22+,23+,24-,27-,28-,29+/m0/s1.

What are the key properties of 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid?

3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid has a molecular weight of 640.66 g/mol, XLogP of -2.89, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-[(2S,3R,4R)-5-cyclohexyloxycarbonyl-3-ethenyl-4-hydroxy-2-[(2S,3S,5R,6R)-3,4,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-yl]ethenyl]-1-(2-hydroxyethyl)-1,2-dihydropyridin-1-ium-5-carboxylic acid is sourced from PubChem (CID 163120394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).